5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine

C12H18IN3OS — CID 79969944

IUPAC5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C2CSCCO2)nc(C)c1I
InChIInChI=1S/C12H18IN3OS/c1-3-4-14-12-10(13)8(2)15-11(16-12)9-7-18-6-5-17-9/h9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyUKZDXGPWYPKBGG-UHFFFAOYSA-N
MW379.27 g/mol
LogP3.02
Rot. Bonds4

About 5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine

5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine (PubChem CID 79969944) has the molecular formula C12H18IN3OS and a molecular weight of 379.27 g/mol. Its IUPAC name is 5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine
PubChem CID79969944
Molecular FormulaC12H18IN3OS
Molecular Weight379.27 g/mol
Exact Mass379.02
IUPAC Name5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C2CSCCO2)nc(C)c1I
InChIInChI=1S/C12H18IN3OS/c1-3-4-14-12-10(13)8(2)15-11(16-12)9-7-18-6-5-17-9/h9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyUKZDXGPWYPKBGG-UHFFFAOYSA-N
XLogP3.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine?
The IUPAC name of 5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine (CID 79969944) is 5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine is CCCNc1nc(C2CSCCO2)nc(C)c1I.
What is the InChIKey of 5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine?
The InChIKey is UKZDXGPWYPKBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3OS/c1-3-4-14-12-10(13)8(2)15-11(16-12)9-7-18-6-5-17-9/h9H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine?
5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine has a molecular weight of 379.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-2-(1,4-oxathian-2-yl)-N-propylpyrimidin-4-amine is sourced from PubChem (CID 79969944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).